N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane

C27H34F3N5O4 — CID 167522606

IUPACN-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
SMILESCC(C)C.CC1(C)[C@@H]2CN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]21.N#CC(NC=O)c1cncc2cccc(O)c12
InChIInChI=1S/C12H9N3O2.C11H15F3N2O2.C4H10/c13-4-10(15-7-16)9-6-14-5-8-2-1-3-11(17)12(8)9;1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-4(2)3/h1-3,5-7,10,17H,(H,15,16);6-7H,3-5H2,1-2H3,(H,15,18);4H,1-3H3/t;6-,7+;
InChIKeySXBKANZBJTTWEE-IDMSHCHPSA-N
MW549.59 g/mol
LogP3.69
Rot. Bonds5

About N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane

N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane (PubChem CID 167522606) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane.

Molecular Properties

Compound NameN-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
PubChem CID167522606
Molecular FormulaC27H34F3N5O4
Molecular Weight549.59 g/mol
Exact Mass549.26
IUPAC NameN-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
SMILESCC(C)C.CC1(C)[C@@H]2CN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]21.N#CC(NC=O)c1cncc2cccc(O)c12
InChIInChI=1S/C12H9N3O2.C11H15F3N2O2.C4H10/c13-4-10(15-7-16)9-6-14-5-8-2-1-3-11(17)12(8)9;1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-4(2)3/h1-3,5-7,10,17H,(H,15,16);6-7H,3-5H2,1-2H3,(H,15,18);4H,1-3H3/t;6-,7+;
InChIKeySXBKANZBJTTWEE-IDMSHCHPSA-N
XLogP3.69
TPSA135.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane with MolForge

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Related Compounds

(1R,2S,5S)-N-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171608620
N-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171608645
(2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide
CID 171608680
(2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-phenylpyrrolidine-2-carboxamide
CID 171608692
N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-phenylpyrrolidine-2-carboxamide
CID 171608745
N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide
CID 167522607

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
The IUPAC name of N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane (CID 167522606) is N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane.
What is the SMILES notation for N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
The canonical SMILES for N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane is CC(C)C.CC1(C)[C@@H]2CN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]21.N#CC(NC=O)c1cncc2cccc(O)c12.
What is the InChIKey of N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
The InChIKey is SXBKANZBJTTWEE-IDMSHCHPSA-N. The full InChI is InChI=1S/C12H9N3O2.C11H15F3N2O2.C4H10/c13-4-10(15-7-16)9-6-14-5-8-2-1-3-11(17)12(8)9;1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-4(2)3/h1-3,5-7,10,17H,(H,15,16);6-7H,3-5H2,1-2H3,(H,15,18);4H,1-3H3/t;6-,7+;.
What are the key properties of N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane has a molecular weight of 549.59 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane is sourced from PubChem (CID 167522606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).